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  <span class="target" id="module-MDAnalysis.topology.PDBQTParser"></span><div class="section" id="pdbqt-topology-parser">
<h1>4.10. PDBQT topology parser<a class="headerlink" href="#pdbqt-topology-parser" title="Permalink to this headline">¶</a></h1>
<p>Use a <a class="reference external" href="http://autodock.scripps.edu/faqs-help/faq/what-is-the-format-of-a-pdbqt-file">PDBQT</a> file to build a minimum internal structure representation (list of
atoms), including <a class="reference external" href="http://autodock.scripps.edu/">AutoDock</a> atom types (stored as <tt class="xref py py-attr docutils literal"><span class="pre">Atom.type</span></tt>) and
partial charges (<tt class="xref py py-attr docutils literal"><span class="pre">Atom.charge</span></tt>).</p>
<p>Reads a PDBQT file line by line and is not fuzzy about numbering.</p>
<p>This does not support multi-model PDBQT files (yet!)</p>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">Only cares for atoms and their names; connectivity is not
deduced. Masses are guessed and set to 0 if unknown.</p>
</div>
<dl class="exception">
<dt id="MDAnalysis.topology.PDBQTParser.PDBQTParseError">
<em class="property">exception </em><tt class="descclassname">MDAnalysis.topology.PDBQTParser.</tt><tt class="descname">PDBQTParseError</tt><a class="headerlink" href="#MDAnalysis.topology.PDBQTParser.PDBQTParseError" title="Permalink to this definition">¶</a></dt>
<dd><p>Signifies an error during parsing a PDBQT file.</p>
</dd></dl>

<dl class="function">
<dt id="MDAnalysis.topology.PDBQTParser.parse">
<tt class="descclassname">MDAnalysis.topology.PDBQTParser.</tt><tt class="descname">parse</tt><big>(</big><em>filename</em><big>)</big><a class="headerlink" href="#MDAnalysis.topology.PDBQTParser.parse" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse atom information from PDBQT file <em>filename</em>.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field"><th class="field-name">Returns :</th><td class="field-body">MDAnalysis internal <em>structure</em> dict</td>
</tr>
</tbody>
</table>
<div class="admonition-see-also admonition seealso">
<p class="first admonition-title">See also</p>
<p class="last">The <em>structure</em> dict is defined in
<a class="reference internal" href="PSFParser.html#MDAnalysis.topology.PSFParser.parse" title="MDAnalysis.topology.PSFParser.parse"><tt class="xref py py-func docutils literal"><span class="pre">MDAnalysis.topology.PSFParser.parse()</span></tt></a> and the file is read with
<a class="reference internal" href="../coordinates/PDBQT.html#MDAnalysis.coordinates.PDBQT.PDBQTReader" title="MDAnalysis.coordinates.PDBQT.PDBQTReader"><tt class="xref py py-class docutils literal"><span class="pre">MDAnalysis.coordinates.PDBQT.PDBQTReader</span></tt></a>.</p>
</div>
</dd></dl>

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